GENERAL INFO

Title: /PMoW P01Mo03W06O34-0H-iso-25212
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/115132
Program: ADF 2019
Author: Buils, Jordi
Formula: Mo3O34PW6
Calculation type: Geometry optimization (Solvation)
Method(s): DFT ( PBEc PBEx )
PW92 == Not Default ==
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge: -9
Multiplicity: 1

Solvation input

Division Level for Surface Triangles (NDIV) 3
Final Division Level for Triangles (NFDIV) 1
Radius of the Solvent (RSOL) 1.93000 Å
Dielectric Constant (EPSL) 78.39000
COSMO equation is solved iteratively- conjugate-gradient
Maximun of Iterations for Charges (NCIX) 1000
Criterion for Charge convergence (CCNV) 1.0E-08
Geometry-dependent empirical factor 0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.60
System 0.02
Elapsed 0.66

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.74
System 0.03
Elapsed 0.81

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 0.46
System 0.02
Elapsed 0.51

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Timing

Factor
Cpu 1.34
System 0.02
Elapsed 1.41

JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -297.5319 eV
Kinetic Energy 345.7872 eV
Coulomb (Steric+OrbInt) Energy 8.1851 eV
XC Energy -351.0442 eV
Solvation -101.5513 eV
Total Bonding Energy -396.1551 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000000060994
Orthogonalized Fragments: 0.00043589968096
SCF: 0.00025954537657

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X Y Z Total
-0.21886287 3.21434592 -28.93940622 29.11819282

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.65594013 1.98104734 -0.11132487 -41.91752626 -3.75958432 83.57346639

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 3.065295 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 48.606 40.570 202.629 291.805
Internal Energy (kcal.mol-1): 0.889 0.889 102.346 104.123
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 182.789 188.751
G (kJ.mol-1 // kcal.mol-1) -38149 // -9117.8

QTAIM

Geometry in the CP search

Atom x y z
W 0.099158 -3.596361 -0.055908
W -2.185701 0.006342 2.896884
W 3.083686 -1.874677 -0.040761
W 1.103000 1.894331 2.883708
W -3.118499 -1.696512 -0.068092
W 1.087566 -1.895778 2.907940
O 4.729854 -2.523633 0.104490
O 1.455886 2.507610 4.508620
O -4.583091 2.854675 0.080758
O 0.755095 -1.310976 0.389829
O 0.006187 0.000493 -1.717835
O 0.734183 1.259433 0.427660
O -1.479587 -0.036882 0.409552
O -2.806768 -1.660761 -1.809796
O 3.387403 -0.010367 0.363859
O -2.836048 1.761018 -1.765211
O 1.495205 -0.008640 3.137026
O 2.872184 1.568828 -1.811863
O -0.754363 -1.307492 3.137034
O -0.103333 3.285337 -1.785424
O -1.676811 -2.926389 0.344295
O -1.716460 2.954775 0.402337
O -0.034792 -3.334983 -1.801726
O -0.750265 1.293009 3.124772
O 2.933683 -1.628122 -1.788606
O 2.749525 -2.078189 2.045671
O 4.702651 2.521412 0.026773
O 2.760072 2.070814 2.041175
O -4.086537 0.017451 -0.085802
O 0.420713 -3.422669 2.037164
O 2.024155 3.522777 -0.100374
O -3.170738 -1.339360 2.026005
O -4.510182 -2.795323 0.038582
O -3.184837 1.349797 2.052182
O 2.057755 -3.549797 -0.070241
O 0.426445 3.424325 2.042982
O -0.167138 -5.346290 0.078895
O 1.444471 -2.521401 4.525679
O -0.181812 5.356043 0.047902
O -2.902142 -0.002250 4.516702
Mo 0.050291 3.605935 -0.059635
Mo -3.198731 1.762335 -0.039284
Mo 3.064581 1.862898 -0.086152
P 0.003588 -0.012786 -0.223368

Total CPs

Type CP Number
3,-3 44
3,+1 28
3,+3 9
3,-1 62

CP type: (3,-3) Atom

CP # x y z rho
1 0.099158 -3.596361 -0.055908 0.4361415E+07
2 -2.185701 0.006342 2.896884 0.4361415E+07
3 3.083686 -1.874677 -0.040761 0.4361415E+07
4 1.103000 1.894331 2.883708 0.4361415E+07
5 -3.118499 -1.696512 -0.068092 0.4361415E+07
6 1.087566 -1.895778 2.907940 0.4361415E+07
7 4.729854 -2.523633 0.104490 0.3191557E+03
8 1.455886 2.507610 4.508620 0.3191553E+03
9 -4.583091 2.854675 0.080758 0.3192778E+03
10 0.755095 -1.310976 0.389829 0.3188019E+03
11 0.006187 0.000493 -1.717835 0.3189128E+03
12 0.734183 1.259433 0.427660 0.3188189E+03
13 -1.479587 -0.036882 0.409552 0.3188041E+03
14 -2.806768 -1.660761 -1.809796 0.3192196E+03
15 3.387403 -0.010367 0.363859 0.3188821E+03
16 -2.836048 1.761018 -1.765211 0.3193524E+03
17 1.495205 -0.008640 3.137026 0.3188563E+03
18 2.872184 1.568828 -1.811863 0.3193555E+03
19 -0.754363 -1.307492 3.137034 0.3188570E+03
20 -0.103333 3.285337 -1.785424 0.3193568E+03
21 -1.676811 -2.926389 0.344295 0.3188128E+03
22 -1.716460 2.954775 0.402337 0.3189553E+03
23 -0.034792 -3.334983 -1.801726 0.3192133E+03
24 -0.750265 1.293009 3.124772 0.3188574E+03
25 2.933683 -1.628122 -1.788606 0.3192130E+03
26 2.749525 -2.078189 2.045671 0.3189492E+03
27 4.702651 2.521412 0.026773 0.3192774E+03
28 2.760072 2.070814 2.041175 0.3189957E+03
29 -4.086537 0.017451 -0.085802 0.3189385E+03
30 0.420713 -3.422669 2.037164 0.3189505E+03
31 2.024155 3.522777 -0.100374 0.3189966E+03
32 -3.170738 -1.339360 2.026005 0.3189538E+03
33 -4.510182 -2.795323 0.038582 0.3191552E+03
34 -3.184837 1.349797 2.052182 0.3189845E+03
35 2.057755 -3.549797 -0.070241 0.3188763E+03
36 0.426445 3.424325 2.042982 0.3189901E+03
37 -0.167138 -5.346290 0.078895 0.3191550E+03
38 1.444471 -2.521401 4.525679 0.3191579E+03
39 -0.181812 5.356043 0.047902 0.3192775E+03
40 -2.902142 -0.002250 4.516702 0.3191577E+03
41 0.050291 3.605935 -0.059635 0.1240650E+06
42 -3.198731 1.762335 -0.039284 0.1240650E+06
43 3.064581 1.862898 -0.086152 0.1240650E+06
44 0.003588 -0.012786 -0.223368 0.2439640E+04

CP type: (3,+1) Cycle

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
45 1.720867 -1.678208 1.212206 0.2206809E-01 0.8556440E-01 0.1034637E-01 0.1398282E+01 -0.5792263E+01 0.1924586E-01 -0.1710063E-01 0.2145236E-02
49 -1.210806 2.115805 1.744754 0.4799776E-02 0.1948604E-01 0.4765327E-03 0.4829748E+00 -0.8877430E+01 0.3639810E-02 -0.2408109E-02 0.1231701E-02
50 -0.869002 -1.571937 0.248480 0.9064589E-02 0.3911604E-01 0.1151030E-02 0.6942328E+00 -0.1382429E+01 0.7650825E-02 -0.5522640E-02 0.2128185E-02
51 -1.209332 -2.090883 1.719731 0.4682766E-02 0.1906272E-01 0.4361610E-03 0.4738044E+00 -0.4635128E+01 0.3553453E-02 -0.2341227E-02 0.1212227E-02
52 -0.496405 0.805714 1.544072 0.6654844E-02 0.2692618E-01 0.5421730E-03 0.6025616E+00 -0.1377879E+01 0.5163726E-02 -0.3595906E-02 0.1567820E-02
55 -0.932383 1.553442 0.281420 0.7840670E-02 0.3273785E-01 0.8274983E-03 0.6513558E+00 -0.1408198E+01 0.6344807E-02 -0.4505153E-02 0.1839654E-02
56 -0.985325 1.645497 -1.595016 0.2897602E-02 0.1034352E-01 0.6283167E-04 0.3923522E+00 -0.1151958E+01 0.1893015E-02 -0.1200152E-02 0.6928638E-03
59 0.596893 -2.318692 1.225265 0.2228652E-01 0.8633586E-01 0.1056230E-01 0.1408723E+01 -0.5921101E+01 0.1945695E-01 -0.1732993E-01 0.2127017E-02
62 1.412502 -2.382092 0.114138 0.2600917E-01 0.1016824E+00 0.1445391E-01 0.1547314E+01 -0.4823474E+01 0.2350267E-01 -0.2158475E-01 0.1917927E-02
64 1.266124 2.411605 0.117285 0.2338921E-01 0.9094927E-01 0.1179348E-01 0.1449349E+01 -0.6282144E+01 0.2065060E-01 -0.1856388E-01 0.2086720E-02
65 1.676173 2.894413 1.236471 0.1194564E-01 0.5502214E-01 0.1961921E-02 0.7817921E+00 -0.1240533E+01 0.1096269E-01 -0.8169835E-02 0.2792850E-02
69 1.801050 -0.012180 0.259236 0.8577937E-02 0.3653017E-01 0.1018216E-02 0.6780570E+00 -0.1396263E+01 0.7120426E-02 -0.5108309E-02 0.2012117E-02
70 0.960672 -0.041616 1.545773 0.6553530E-02 0.2635613E-01 0.5211110E-03 0.6000539E+00 -0.1380950E+01 0.5051651E-02 -0.3514269E-02 0.1537382E-02
73 1.941720 -0.041372 -1.552921 0.2862905E-02 0.1034817E-01 0.5856136E-04 0.3843806E+00 -0.1086327E+01 0.1890429E-02 -0.1193817E-02 0.6966124E-03
81 -2.731520 0.246630 0.119511 0.2372541E-01 0.8998202E-01 0.1026595E-01 0.1500192E+01 -0.2862043E+01 0.2062160E-01 -0.1874770E-01 0.1873904E-02
84 -2.279416 -0.638587 1.250715 0.2310618E-01 0.9027242E-01 0.1152694E-01 0.1430886E+01 -0.5840139E+01 0.2042747E-01 -0.1828683E-01 0.2140636E-02
85 -0.003803 -0.006740 3.110893 0.1281268E-01 0.6420355E-01 0.2740697E-02 0.7529866E+00 -0.1243399E+01 0.1271494E-01 -0.9378997E-02 0.3335945E-02
87 -3.348578 0.017085 1.243618 0.1219279E-01 0.5662335E-01 0.2043156E-02 0.7860603E+00 -0.1226166E+01 0.1129178E-01 -0.8427726E-02 0.2864055E-02
90 -0.459206 -0.862799 1.542391 0.6499099E-02 0.2605424E-01 0.5098404E-03 0.5986276E+00 -0.1381975E+01 0.4992239E-02 -0.3470919E-02 0.1521320E-02
91 1.454887 0.832080 -1.432043 0.5470630E-02 0.2082944E-01 0.5610733E-03 0.5619072E+00 -0.5701180E+01 0.3959248E-02 -0.2711137E-02 0.1248111E-02
92 2.419918 0.033125 1.730335 0.4646878E-02 0.1895077E-01 0.4299599E-03 0.4705313E+00 -0.4430097E+01 0.3530000E-02 -0.2322308E-02 0.1207692E-02
96 -0.019290 1.677239 -1.451712 0.5278853E-02 0.2003403E-01 0.5359243E-03 0.5504832E+00 -0.1174193E+02 0.3798522E-02 -0.2588536E-02 0.1209986E-02
106 1.843025 1.660542 1.063884 0.2099940E-01 0.7956059E-01 0.8154958E-02 0.1384395E+01 -0.3098365E+01 0.1784940E-01 -0.1580866E-01 0.2040744E-02
112 -2.379179 0.753486 1.044502 0.1987805E-01 0.7407080E-01 0.6995101E-02 0.1357029E+01 -0.2994941E+01 0.1653331E-01 -0.1454892E-01 0.1984391E-02
117 -1.503783 2.583171 -1.412004 0.6105740E-02 0.2676515E-01 0.7609266E-03 0.5251388E+00 -0.2091387E+01 0.5046500E-02 -0.3401713E-02 0.1644786E-02
120 0.518342 2.429546 1.051199 0.2068080E-01 0.7800877E-01 0.7781814E-02 0.1376413E+01 -0.3014122E+01 0.1747531E-01 -0.1544842E-01 0.2026886E-02
126 1.674394 -2.898719 1.252435 0.1232236E-01 0.5760075E-01 0.2085594E-02 0.7864573E+00 -0.1213858E+01 0.1148765E-01 -0.8575107E-02 0.2912540E-02
131 2.949913 -0.020561 -1.543851 0.5635819E-02 0.2354101E-01 0.6872682E-03 0.5224561E+00 -0.4178447E+01 0.4435967E-02 -0.2986680E-02 0.1449287E-02

CP type: (3,+3) Cage

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
46 -0.907526 -1.643803 1.360549 0.3928290E-02 0.1645836E-01 0.1227227E-03 0.4094798E+00 -0.1917466E+00 0.3023868E-02 -0.1933144E-02 0.1090723E-02
53 -0.960353 1.599575 1.334767 0.3825275E-02 0.1588875E-01 0.1096667E-03 0.4057836E+00 -0.2892155E+00 0.2916766E-02 -0.1861345E-02 0.1055421E-02
54 -0.995184 1.664952 -1.225679 0.2827183E-02 0.1079394E-01 0.4998965E-04 0.3608746E+00 -0.7921082E+00 0.1961293E-02 -0.1224100E-02 0.7371928E-03
68 1.474576 2.553044 1.058532 0.1106759E-01 0.4935911E-01 0.9093899E-03 0.7673629E+00 -0.3276230E+00 0.9804699E-02 -0.7269621E-02 0.2535078E-02
94 0.001033 -0.027043 1.821656 0.3814571E-02 0.1543235E-01 0.8665142E-04 0.4158378E+00 -0.6069947E-01 0.2839449E-02 -0.1820809E-02 0.1018640E-02
102 1.951516 -0.036461 -1.354416 0.2851766E-02 0.1071017E-01 0.5250386E-04 0.3689832E+00 -0.8980688E+00 0.1949690E-02 -0.1221837E-02 0.7278529E-03
103 1.875027 -0.022233 1.356023 0.3857698E-02 0.1612054E-01 0.1169691E-03 0.4056148E+00 -0.2370688E+00 0.2959204E-02 -0.1888273E-02 0.1070931E-02
114 -2.956257 0.031214 1.068184 0.1133253E-01 0.5082107E-01 0.9565700E-03 0.7752598E+00 -0.4023637E+00 0.1011183E-01 -0.7518384E-02 0.2593442E-02
125 1.490503 -2.576799 1.087001 0.1157931E-01 0.5251200E-01 0.1027460E-02 0.7777249E+00 -0.4663444E+00 0.1045366E-01 -0.7779323E-02 0.2674338E-02

CP type: (3,-1) Bonds

CP # x y z rho Laplacian Diamond Metallicity Ellipticity Gb Vb Hb
47 -2.342392 -2.340218 0.144917 0.1400769E+00 0.5815248E+00 0.1095307E+01 0.4477020E+01 0.7789270E-02 0.2053999E+00 -0.2654186E+00 -0.6001868E-01
48 -2.949283 -1.674113 -1.006695 0.2233045E+00 0.8752725E+00 0.2803592E+01 0.6470914E+01 0.8206423E-02 0.3818710E+00 -0.5449238E+00 -0.1630528E+00
57 -0.043615 -4.539622 0.017698 0.2208207E+00 0.8176771E+00 0.2623654E+01 0.6798781E+01 0.1843515E-01 0.3679131E+00 -0.5314070E+00 -0.1634939E+00
58 0.028813 -3.452761 -0.996713 0.2229565E+00 0.8736559E+00 0.2792527E+01 0.6466058E+01 0.8316983E-02 0.3809889E+00 -0.5435638E+00 -0.1625749E+00
60 0.271468 -3.487817 1.043126 0.9114725E-01 0.3684763E+00 0.4056692E+00 0.3452308E+01 0.1641000E-01 0.1144166E+00 -0.1367142E+00 -0.2229755E-01
61 0.416044 -2.408962 0.159486 0.4549438E-01 0.1688604E+00 0.7465804E-01 0.2366001E+01 0.1976264E-01 0.4479023E-01 -0.4736535E-01 -0.2575128E-02
63 1.137118 -3.553122 -0.058943 0.1372195E+00 0.5335887E+00 0.9818021E+00 0.4714468E+01 0.3753571E-01 0.1937476E+00 -0.2540980E+00 -0.6035040E-01
66 0.738306 2.702647 2.421467 0.1718375E+00 0.6695295E+00 0.1597019E+01 0.5466466E+01 0.3806780E-01 0.2640866E+00 -0.3607908E+00 -0.9670421E-01
67 1.293529 2.225434 3.759309 0.2225103E+00 0.8099891E+00 0.2629802E+01 0.6951055E+01 0.3455260E-03 0.3695932E+00 -0.5366890E+00 -0.1670959E+00
71 -2.406354 2.379204 0.185834 0.1283176E+00 0.5202944E+00 0.8721183E+00 0.4323556E+01 0.7000248E-02 0.1804458E+00 -0.2308180E+00 -0.5037221E-01
72 1.087768 3.541617 -0.075786 0.1246155E+00 0.4773326E+00 0.7767132E+00 0.4488269E+01 0.3944161E-01 0.1688220E+00 -0.2183108E+00 -0.4948883E-01
74 2.524053 -2.752848 -0.052012 0.1353923E+00 0.5267645E+00 0.9533866E+00 0.4670032E+01 0.3579523E-01 0.1902944E+00 -0.2488976E+00 -0.5860325E-01
75 2.931966 -0.022181 -1.651757 0.5643163E-02 0.2255945E-01 0.7507284E-03 0.5463728E+00 0.2789189E+01 0.4273486E-02 -0.2907110E-02 0.1366376E-02
76 2.891269 -1.976102 1.054696 0.9155167E-01 0.3702412E+00 0.4097472E+00 0.3461297E+01 0.1673732E-01 0.1151033E+00 -0.1376463E+00 -0.2254301E-01
77 2.999439 -1.742200 -0.982603 0.2223268E+00 0.8707303E+00 0.2774965E+01 0.6457275E+01 0.7198540E-02 0.3793944E+00 -0.5411063E+00 -0.1617118E+00
78 3.970683 -2.225136 0.038355 0.2207231E+00 0.8156308E+00 0.2617243E+01 0.6810816E+01 0.1738763E-01 0.3674014E+00 -0.5308952E+00 -0.1634937E+00
79 1.886542 -1.561637 0.166742 0.4391057E-01 0.1622775E+00 0.6828345E-01 0.2320793E+01 0.2116783E-01 0.4273845E-01 -0.4490752E-01 -0.2169065E-02
80 -3.647525 0.833857 -0.058980 0.1299220E+00 0.4990439E+00 0.8519680E+00 0.4601989E+01 0.4254459E-01 0.1788654E+00 -0.2329699E+00 -0.5410445E-01
82 -3.937251 2.344415 0.025296 0.2104359E+00 0.7663805E+00 0.2327886E+01 0.6694248E+01 0.1473853E-01 0.3414943E+00 -0.4913935E+00 -0.1498992E+00
83 -2.252935 -0.853121 0.163153 0.4965640E-01 0.1859795E+00 0.9305314E-01 0.2485652E+01 0.2064355E-01 0.5025825E-01 -0.5402163E-01 -0.3763384E-02
86 -2.701613 -0.710004 2.417959 0.1679820E+00 0.6532512E+00 0.1516836E+01 0.5394745E+01 0.3549976E-01 0.2557137E+00 -0.3481146E+00 -0.9240089E-01
88 -1.806902 -0.018345 1.624009 0.3081192E-01 0.1124033E+00 0.2798541E-01 0.1856516E+01 0.4807717E-01 0.2742883E-01 -0.2675682E-01 0.6720039E-03
89 -1.412390 0.681109 3.007144 0.1403517E+00 0.5854236E+00 0.1096127E+01 0.4461757E+01 0.1391321E-01 0.2064047E+00 -0.2664534E+00 -0.6004878E-01
93 -0.592089 -0.025033 0.033996 0.1804406E+00 0.4960243E+00 0.1398243E+01 0.8004493E+01 0.6719664E-02 0.2481050E+00 -0.3722040E+00 -0.1240989E+00
95 -0.027243 1.674634 -1.494298 0.5279179E-02 0.1991327E-01 0.5592642E-03 0.5538786E+00 0.1034507E+02 0.3778442E-02 -0.2578567E-02 0.1199875E-02
97 0.122128 1.561860 3.001048 0.1326519E+00 0.5546926E+00 0.9727568E+00 0.4286306E+01 0.1204228E-01 0.1915147E+00 -0.2443563E+00 -0.5284155E-01
98 0.382087 2.394123 0.176503 0.3664110E-01 0.1380443E+00 0.4681801E-01 0.2017789E+01 0.2594543E-01 0.3461339E-01 -0.3471570E-01 -0.1023181E-03
99 0.910606 -1.585857 1.618965 0.2963297E-01 0.1074132E+00 0.2499248E-01 0.1820459E+01 0.4200242E-01 0.2604976E-01 -0.2524621E-01 0.8035451E-03
100 0.111622 -1.569833 3.018903 0.1382786E+00 0.5764884E+00 0.1060537E+01 0.4419920E+01 0.1390181E-01 0.2022494E+00 -0.2603767E+00 -0.5812731E-01
101 1.457903 0.814587 -1.527820 0.5474437E-02 0.2058193E-01 0.6191199E-03 0.5693240E+00 0.4317039E+01 0.3918563E-02 -0.2691643E-02 0.1226920E-02
104 1.870672 1.531169 0.163329 0.3935351E-01 0.1487201E+00 0.5562520E-01 0.2109677E+01 0.2496847E-01 0.3785965E-01 -0.3853929E-01 -0.6796332E-03
105 1.298166 0.879773 3.007568 0.1339001E+00 0.5601877E+00 0.9934411E+00 0.4311033E+01 0.1303369E-01 0.1939891E+00 -0.2479313E+00 -0.5394218E-01
107 1.982386 1.981613 2.420335 0.1741744E+00 0.6766769E+00 0.1639756E+01 0.5531874E+01 0.3919080E-01 0.2687500E+00 -0.3683307E+00 -0.9958074E-01
108 3.937558 2.214662 -0.024713 0.2094891E+00 0.7704958E+00 0.2323323E+01 0.6608636E+01 0.1655906E-01 0.3405796E+00 -0.4885352E+00 -0.1479556E+00
109 -3.868922 -2.287902 -0.009371 0.2200777E+00 0.8203503E+00 0.2619371E+01 0.6738664E+01 0.1875915E-01 0.3670611E+00 -0.5290346E+00 -0.1619735E+00
110 -3.132758 -1.497316 1.031690 0.9118120E-01 0.3680623E+00 0.4054396E+00 0.3458338E+01 0.1854828E-01 0.1143805E+00 -0.1367455E+00 -0.2236496E-01
111 -3.615550 -0.779686 -0.072573 0.1340099E+00 0.5223862E+00 0.9357564E+00 0.4629309E+01 0.3739332E-01 0.1878263E+00 -0.2450561E+00 -0.5722978E-01
113 -2.572581 0.001674 3.769892 0.2231759E+00 0.8097393E+00 0.2639114E+01 0.6987901E+01 0.1046855E-03 0.3707223E+00 -0.5390098E+00 -0.1682875E+00
115 -2.710389 0.721606 2.432282 0.1703770E+00 0.6661424E+00 0.1571750E+01 0.5416652E+01 0.3692867E-01 0.2613680E+00 -0.3562003E+00 -0.9483236E-01
116 -1.479654 2.539954 -1.688880 0.6245822E-02 0.2460193E-01 0.1004581E-02 0.5933259E+00 0.7183550E+00 0.4708529E-02 -0.3266575E-02 0.1441954E-02
118 -0.877800 3.246928 0.175746 0.1328461E+00 0.5409672E+00 0.9441807E+00 0.4405787E+01 0.1032124E-01 0.1894690E+00 -0.2436961E+00 -0.5422716E-01
119 0.903305 1.549537 1.627293 0.3219356E-01 0.1183824E+00 0.3173389E-01 0.1896448E+01 0.2886797E-01 0.2908483E-01 -0.2857405E-01 0.5107810E-03
121 -1.415530 -0.682316 3.013684 0.1345598E+00 0.5625902E+00 0.1002852E+01 0.4327928E+01 0.1271172E-01 0.1952171E+00 -0.2497867E+00 -0.5456956E-01
122 -2.303727 0.851535 0.178615 0.3370656E-01 0.1271601E+00 0.3830272E-01 0.1905985E+01 0.3806963E-01 0.3129191E-01 -0.3079379E-01 0.4981219E-03
123 -0.840602 -3.226705 0.150788 0.1399651E+00 0.5795260E+00 0.1090289E+01 0.4486491E+01 0.4951686E-02 0.2049226E+00 -0.2649637E+00 -0.6004108E-01
124 0.304994 -0.534285 0.025160 0.1775299E+00 0.4712744E+00 0.1306792E+01 0.8199588E+01 0.2611969E-02 0.2395564E+00 -0.3612942E+00 -0.1217378E+00
127 0.297507 0.497701 0.042756 0.1835948E+00 0.5214604E+00 0.1496867E+01 0.7837168E+01 0.4505957E-02 0.2571923E+00 -0.3840194E+00 -0.1268272E+00
128 1.291464 -0.888561 3.018655 0.1392640E+00 0.5811800E+00 0.1078344E+01 0.4436432E+01 0.1320404E-01 0.2042952E+00 -0.2632955E+00 -0.5900023E-01
129 1.967987 -1.986097 2.433368 0.1678513E+00 0.6548374E+00 0.1517747E+01 0.5374702E+01 0.3509786E-01 0.2557877E+00 -0.3478661E+00 -0.9207837E-01
130 -0.029276 3.431007 -0.979829 0.2127882E+00 0.8266829E+00 0.2501885E+01 0.6321987E+01 0.1093669E-01 0.3555421E+00 -0.5044134E+00 -0.1488713E+00
132 3.231077 -0.879528 0.167693 0.1431992E+00 0.5890960E+00 0.1137590E+01 0.4584880E+01 0.8115923E-02 0.2107216E+00 -0.2741692E+00 -0.6344760E-01
133 -3.176340 1.533742 1.052763 0.8492533E-01 0.3460014E+00 0.3484941E+00 0.3267864E+01 0.1671746E-01 0.1047788E+00 -0.1230573E+00 -0.1827845E-01
134 -3.002404 1.758001 -0.959421 0.2120033E+00 0.8236879E+00 0.2479310E+01 0.6306014E+01 0.1169789E-01 0.3537058E+00 -0.5014896E+00 -0.1477838E+00
135 2.957909 1.705687 -1.006321 0.2132299E+00 0.8284823E+00 0.2512748E+01 0.6330093E+01 0.1046179E-01 0.3565958E+00 -0.5060710E+00 -0.1494752E+00
136 2.499288 2.725910 -0.088204 0.1298864E+00 0.4978157E+00 0.8511680E+00 0.4611239E+01 0.4474991E-01 0.1786171E+00 -0.2327802E+00 -0.5416316E-01
137 2.887052 1.965017 1.023711 0.7967548E-01 0.3222170E+00 0.3002408E+00 0.3155048E+01 0.1824431E-01 0.9606157E-01 -0.1115689E+00 -0.1550733E-01
138 0.251007 3.491740 1.037724 0.8261383E-01 0.3347970E+00 0.3261969E+00 0.3225420E+01 0.1749401E-01 0.1007937E+00 -0.1178882E+00 -0.1709445E-01
139 -0.072652 4.539143 -0.001420 0.2097471E+00 0.7682998E+00 0.2322258E+01 0.6641136E+01 0.1505595E-01 0.3406493E+00 -0.4892236E+00 -0.1485743E+00
140 0.728852 -2.701494 2.428773 0.1683885E+00 0.6568815E+00 0.1528263E+01 0.5386586E+01 0.3563234E-01 0.2569115E+00 -0.3496026E+00 -0.9269109E-01
141 3.219423 0.871738 0.143833 0.1276282E+00 0.5252270E+00 0.8751998E+00 0.4244672E+01 0.6106198E-02 0.1804302E+00 -0.2295536E+00 -0.4912343E-01
142 0.004586 -0.007666 -0.834843 0.2300150E+00 0.1078641E+01 0.3762291E+01 0.5516491E+01 0.6400307E-03 0.4277034E+00 -0.5857464E+00 -0.1580430E+00
143 1.280337 -2.233678 3.779909 0.2234309E+00 0.8085875E+00 0.2639106E+01 0.7011188E+01 0.1815093E-03 0.3709795E+00 -0.5398122E+00 -0.1688327E+00

Bond paths

#BP #CP Atom Atom Distance BP Length BP Steps
1 61 1 13 2.419074 2.420297 27
2 123 1 24 1.939868 1.940260 25
3 58 1 26 1.770350 1.770396 22
4 60 1 33 2.124739 2.125167 25
5 63 1 39 1.959203 1.959715 25
6 57 1 41 1.775201 1.775220 22
7 78 2 5 1.775418 1.775436 23
8 98 3 15 2.492235 2.493480 29
9 130 3 23 1.762025 1.762162 22
10 118 3 25 1.938771 1.939352 26
11 72 3 34 1.976035 1.976703 23
12 138 3 40 2.143706 2.144364 25
13 139 3 43 1.768704 1.768742 24
14 88 4 16 2.585978 2.587083 29
15 121 4 22 1.957692 1.958153 25
16 89 4 27 1.941113 1.941599 25
17 86 4 35 1.881394 1.881800 25
18 115 4 38 1.875278 1.875634 25
19 113 4 44 1.771207 1.771210 21
20 79 5 13 2.434236 2.435446 27
21 132 5 18 1.931738 1.932133 23
22 77 5 28 1.771511 1.771564 26
23 76 5 29 2.122800 2.123269 30
24 74 5 39 1.964544 1.965030 23
25 67 6 8 1.772281 1.772286 23
26 119 6 15 2.563453 2.564645 29
27 105 6 20 1.959411 1.959843 23
28 97 6 27 1.963235 1.963692 27
29 107 6 31 1.867323 1.867665 22
30 66 6 40 1.872279 1.872629 22
31 82 7 9 1.767503 1.767547 23
32 122 7 16 2.528654 2.529802 29
33 134 7 19 1.763623 1.763766 22
34 71 7 25 1.952965 1.953537 23
35 80 7 32 1.958311 1.958990 24
36 133 7 38 2.131809 2.132472 25
37 83 10 16 2.380872 2.382252 27
38 48 10 17 1.769742 1.769789 22
39 47 10 24 1.939362 1.939709 23
40 111 10 32 1.968522 1.968997 23
41 110 10 35 2.124977 2.125405 25
42 109 10 37 1.776386 1.776403 22
43 99 11 13 2.606418 2.607479 29
44 128 11 20 1.944206 1.944635 23
45 100 11 22 1.947118 1.947593 29
46 129 11 29 1.881193 1.881584 23
47 140 11 33 1.879985 1.880390 24
48 143 11 42 1.770837 1.770840 21
49 104 12 15 2.461489 2.462889 33
50 141 12 18 1.953420 1.953957 23
51 135 12 21 1.761128 1.761246 22
52 108 12 30 1.769086 1.769124 24
53 137 12 31 2.159046 2.159676 25
54 136 12 34 1.959052 1.959715 25
55 124 13 36 1.620516 1.620528 22
56 101 14 21 3.268403 3.313853 35
57 95 14 23 3.287364 3.340449 37
58 142 14 36 1.494529 1.494532 20
59 127 15 36 1.605038 1.605069 21
60 93 16 36 1.612754 1.612782 24
61 116 19 23 3.129167 3.136369 33
62 75 21 28 3.197626 3.216569 35

Timing

Factor
Cpu 29990.47
System 345.15
Elapsed 30937.29


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